Accelerating Auxiliary-Field Quantum Monte Carlo Simulations of Solids with Graphical Processing Units

Quantum Monte Carlo on graphical processing units

Quantum Monte Carlo (QMC) is among the most accurate methods for solving the time independent Schrödinger equation. Unfortunately, the method is very expensive and requires a vast array of computing resources in order to obtain results of a reasonable convergence level. On the other hand, the method is not only easily parallelizable across CPU clusters, but as we report here, it also has a high...

Quantum Monte Carlo simulations of solids

This article describes the variational and fixed-node diffusion quantum Monte Carlo methods and how they may be used to calculate the properties of many-electron systems. These stochastic wave-function-based approaches provide a very direct treatment of quantum many-body effects and serve as benchmarks against which other techniques may be compared. They complement the less demanding density-fu...

Bond breaking with auxiliary-field quantum Monte Carlo.

Bond stretching mimics different levels of electron correlation and provides a challenging test bed for approximate many-body computational methods. Using the recently developed phaseless auxiliary-field quantum Monte Carlo (AF QMC) method, we examine bond stretching in the well-studied molecules BH and N(2) and in the H(50) chain. To control the sign/phase problem, the phaseless AF QMC method ...

Continuous-time auxiliary field Monte Carlo for quantum impurity models

Introduction. – The development of efficient numerical methods for solving quantum impurity models has been driven in recent years by the success of dynamical mean field theory (DMFT) [1–3] and its extensions. DMFT is an approximate framework for the study of fermionic lattice models, which replaces the lattice by a quantum impurity embedded in a self-consistent bath. Both cluster-extensions of...

15 Auxiliary-Field Quantum Monte Carlo for Correlated Electron Systems